5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

C68H70N8O11 — CID 118722309

IUPAC5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIInChI=1S/C68H70N8O11/c1-42(62(78)73-57(64(80)70-40-44-17-9-6-10-18-44)39-68(85)54-21-14-15-22-55(54)74-67(68)84)71-65(81)56(35-43-24-29-49(30-25-43)86-41-45-19-11-7-12-20-45)72-60(77)23-13-8-16-34-69-63(79)46-26-31-50(53(36-46)66(82)83)61-51-32-27-47(75(2)3)37-58(51)87-59-38-48(76(4)5)28-33-52(59)61/h6-7,9-12,14-15,17-22,24-33,36-38,42,56-57,85H,8,13,16,23,34-35,39-41H2,1-5H3,(H6-,69,70,71,72,73,74,77,78,79,80,81,82,83,84)/t42-,56-,57-,68+/m0/s1
InChIKeyFZXUBZSMMRGYSS-PIDRQYEASA-N
MW1175.35 g/mol
LogP5.80
Rot. Bonds25

About 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate

5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (PubChem CID 118722309) has the molecular formula C68H70N8O11 and a molecular weight of 1175.35 g/mol. Its IUPAC name is 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.

Molecular Properties

Compound Name5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
PubChem CID118722309
Molecular FormulaC68H70N8O11
Molecular Weight1175.35 g/mol
Exact Mass1174.52
IUPAC Name5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate
SMILESC[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIInChI=1S/C68H70N8O11/c1-42(62(78)73-57(64(80)70-40-44-17-9-6-10-18-44)39-68(85)54-21-14-15-22-55(54)74-67(68)84)71-65(81)56(35-43-24-29-49(30-25-43)86-41-45-19-11-7-12-20-45)72-60(77)23-13-8-16-34-69-63(79)46-26-31-50(53(36-46)66(82)83)61-51-32-27-47(75(2)3)37-58(51)87-59-38-48(76(4)5)28-33-52(59)61/h6-7,9-12,14-15,17-22,24-33,36-38,42,56-57,85H,8,13,16,23,34-35,39-41H2,1-5H3,(H6-,69,70,71,72,73,74,77,78,79,80,81,82,83,84)/t42-,56-,57-,68+/m0/s1
InChIKeyFZXUBZSMMRGYSS-PIDRQYEASA-N
XLogP5.80
TPSA263.58 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.35
LogP ≤ 55.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The IUPAC name of 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate (CID 118722309) is 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate.
What is the SMILES notation for 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The canonical SMILES for 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is C[C@H](NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCNC(=O)c1ccc(-c2c3ccc(=[N+](C)C)cc-3oc3cc(N(C)C)ccc23)c(C(=O)[O-])c1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1.
What is the InChIKey of 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
The InChIKey is FZXUBZSMMRGYSS-PIDRQYEASA-N. The full InChI is InChI=1S/C68H70N8O11/c1-42(62(78)73-57(64(80)70-40-44-17-9-6-10-18-44)39-68(85)54-21-14-15-22-55(54)74-67(68)84)71-65(81)56(35-43-24-29-49(30-25-43)86-41-45-19-11-7-12-20-45)72-60(77)23-13-8-16-34-69-63(79)46-26-31-50(53(36-46)66(82)83)61-51-32-27-47(75(2)3)37-58(51)87-59-38-48(76(4)5)28-33-52(59)61/h6-7,9-12,14-15,17-22,24-33,36-38,42,56-57,85H,8,13,16,23,34-35,39-41H2,1-5H3,(H6-,69,70,71,72,73,74,77,78,79,80,81,82,83,84)/t42-,56-,57-,68+/m0/s1.
What are the key properties of 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate?
5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate has a molecular weight of 1175.35 g/mol, XLogP of 5.80, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-3-[(3R)-3-hydroxy-2-oxo-1H-indol-3-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-6-oxohexyl]carbamoyl]-2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]benzoate is sourced from PubChem (CID 118722309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).